(3S,3aR,6R,8aS)-3,7,7-Trimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-2(3H)-one
PubChem CID: 527192
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| Compound Synonyms | Epizizanone, 2-Epizizanone, Ziza-6(13)-en-3-one, RVQOGXCBZWSGSS-UHFFFAOYSA-N, 2-epi-Ziza-6(13)-en-3-one, (3S,3aR,6R,8aS)-3,7,7-Trimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-2(3H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(C)CC3CCC2(C1)C3 |
| Np Classifier Class | Zizaane sesquiterpenoids |
| Deep Smiles | O=CCCCC5C))CCCC5)CC7=C))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC3(CC(O)CC13)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3(CC(=O)CC13)C2 |
| Inchi Key | RVQOGXCBZWSGSS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-epizizanone, epi-zizanone, epizizanone, epizizanone,2- |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | (3S,3aR,6R,8aS)-3,7,7-Trimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-2(3H)-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-9-12-7-13(16)10(2)15(12)6-5-11(8-15)14(9,3)4/h10-12H,1,5-8H2,2-4H3 |
| Smiles | CC1C(=O)CC2C13CCC(C3)C(C2=C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1434092